(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one

C8H16O2S2 — CID 134600091

IUPAC(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
SMILESCSSCCCO[C@H](C)C(C)=O
InChIInChI=1S/C8H16O2S2/c1-7(9)8(2)10-5-4-6-12-11-3/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyUBUJHZKTWXQYCU-MRVPVSSYSA-N
MW208.35 g/mol
LogP2.38
Rot. Bonds7

About (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one

(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one (PubChem CID 134600091) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
PubChem CID134600091
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
SMILESCSSCCCO[C@H](C)C(C)=O
InChIInChI=1S/C8H16O2S2/c1-7(9)8(2)10-5-4-6-12-11-3/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyUBUJHZKTWXQYCU-MRVPVSSYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
The IUPAC name of (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one (CID 134600091) is (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one.
What is the SMILES notation for (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
The canonical SMILES for (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one is CSSCCCO[C@H](C)C(C)=O.
What is the InChIKey of (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
The InChIKey is UBUJHZKTWXQYCU-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-7(9)8(2)10-5-4-6-12-11-3/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one has a molecular weight of 208.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one is sourced from PubChem (CID 134600091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).